Computer simulation of confined prolate hard spherocylinder liquids between hard walls

Abstract

ABSTRACTIn present work, using canonical Monte Carlo simulation method, the packing fraction profiles and order parameters of prolate hard spherocylinder (HSC) fluid between hard walls are calculated. The hard particles and hard particle–wall interactions are considered. The confinement effects on transition packing fraction of HSCs with aspect ratios and 5 are calculated. In slit pore, while the bulk packing fraction increases, an orientationally ordered phase can form. We conclude that the required packing fraction for forming liquid crystal phases will decrease in confinement. Also while the molecular anisotropy increases, the isotropic–nematic transition packing fraction will decrease in confinement. We could not find the exact or simulation results for comparison with packing fraction profiles of confined HSCs. The results in the case of confined are compared with the simulation results of confined hard Gaussian overlap fluid of elongation . The results are corresponded, qualitatively. Also the confinement isotropic–nematic transition packing fractions are compared with the simulation and fundamental mixed measure theory (FMMT) results of bulk prolate HSCs.